3-[(3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(5-methylhex-3-ynyl)cyclohexen-1-yl]prop-2-yn-1-ol

C30H54O3Si2 — CID 11466504

IUPAC3-[(3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(5-methylhex-3-ynyl)cyclohexen-1-yl]prop-2-yn-1-ol
SMILESCC(C)C#CCC[C@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1C#CCO
InChIInChI=1S/C30H54O3Si2/c1-24(2)17-14-15-20-30(9)21-19-27(33-35(12,13)29(6,7)8)25(26(30)18-16-22-31)23-32-34(10,11)28(3,4)5/h24,27,31H,15,19-23H2,1-13H3/t27-,30+/m0/s1
InChIKeySPTVZIYRCGJYQB-BHBYDHKZSA-N
MW518.93 g/mol
LogP7.93
Rot. Bonds7

About 3-[(3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(5-methylhex-3-ynyl)cyclohexen-1-yl]prop-2-yn-1-ol

3-[(3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(5-methylhex-3-ynyl)cyclohexen-1-yl]prop-2-yn-1-ol (PubChem CID 11466504) has the molecular formula C30H54O3Si2 and a molecular weight of 518.93 g/mol. Its IUPAC name is 3-[(3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(5-methylhex-3-ynyl)cyclohexen-1-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[(3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(5-methylhex-3-ynyl)cyclohexen-1-yl]prop-2-yn-1-ol
PubChem CID11466504
Molecular FormulaC30H54O3Si2
Molecular Weight518.93 g/mol
Exact Mass518.36
IUPAC Name3-[(3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(5-methylhex-3-ynyl)cyclohexen-1-yl]prop-2-yn-1-ol
SMILESCC(C)C#CCC[C@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1C#CCO
InChIInChI=1S/C30H54O3Si2/c1-24(2)17-14-15-20-30(9)21-19-27(33-35(12,13)29(6,7)8)25(26(30)18-16-22-31)23-32-34(10,11)28(3,4)5/h24,27,31H,15,19-23H2,1-13H3/t27-,30+/m0/s1
InChIKeySPTVZIYRCGJYQB-BHBYDHKZSA-N
XLogP7.93
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.93
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-pent-4-ynylcyclohex-3-en-1-ol
CID 11163507
Tert-butyl-dimethyl-[1-(2,6,6-trimethylcyclohexen-1-yl)but-3-ynoxy]silane
CID 14635022
3-[(6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(5-methylhex-3-ynyl)cyclohexen-1-yl]prop-2-yn-1-ol
CID 134865610
(2Z,6E,10S)-10-[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,7,10-trimethylcyclododeca-2,6-dien-11-yn-1-ol
CID 135068230
tert-butyl-dimethyl-[(1S,5S)-2-methyl-5-prop-1-en-2-yl-3-(2-triethylsilyloxypent-4-yn-2-yl)cyclohex-2-en-1-yl]oxysilane
CID 25232106
3-[15-[Tert-butyl(dimethyl)silyl]oxypentadecyl]-2,4,4-trimethylcyclohex-2-en-1-ol
CID 169061269
[3-[Tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]methanol
CID 173718730
(2S)-4-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-ol
CID 10496113
(2R)-4-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-ol
CID 10543874
(3E,5R,6R,7R,8R,9S,11E)-8,13-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9,11-pentamethyltrideca-3,11-dien-1-yn-6-ol
CID 10885864
tert-butyl-[[(3R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-3-methyl-3-(5-methylhex-3-ynyl)cyclohexen-1-yl]methoxy]-dimethylsilane
CID 11329288
3-[[Tert-butyl(dimethyl)silyl]oxymethyl]-2,2,4-trimethylcyclohex-3-en-1-ol
CID 11426132

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(5-methylhex-3-ynyl)cyclohexen-1-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[(3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(5-methylhex-3-ynyl)cyclohexen-1-yl]prop-2-yn-1-ol (CID 11466504) is 3-[(3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(5-methylhex-3-ynyl)cyclohexen-1-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[(3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(5-methylhex-3-ynyl)cyclohexen-1-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[(3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(5-methylhex-3-ynyl)cyclohexen-1-yl]prop-2-yn-1-ol is CC(C)C#CCC[C@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1C#CCO.
What is the InChIKey of 3-[(3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(5-methylhex-3-ynyl)cyclohexen-1-yl]prop-2-yn-1-ol?
The InChIKey is SPTVZIYRCGJYQB-BHBYDHKZSA-N. The full InChI is InChI=1S/C30H54O3Si2/c1-24(2)17-14-15-20-30(9)21-19-27(33-35(12,13)29(6,7)8)25(26(30)18-16-22-31)23-32-34(10,11)28(3,4)5/h24,27,31H,15,19-23H2,1-13H3/t27-,30+/m0/s1.
What are the key properties of 3-[(3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(5-methylhex-3-ynyl)cyclohexen-1-yl]prop-2-yn-1-ol?
3-[(3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(5-methylhex-3-ynyl)cyclohexen-1-yl]prop-2-yn-1-ol has a molecular weight of 518.93 g/mol, XLogP of 7.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(5-methylhex-3-ynyl)cyclohexen-1-yl]prop-2-yn-1-ol is sourced from PubChem (CID 11466504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).